Molecule card · MolClass #23525
ZINC03866648
ZINC03866648: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ZINC03866648Metabolite Likeness · compound_name
- MolClass ID
- 23525
- InChIKey
- ATUOSSHIFTXTGO-UHFFFAOYSA-O
- Canonical SMILES
- COc2ccccc2(NC=1CCCCC[N+]=1)
- Standard InChI
- InChI=1S/C13H18N2O/c1-16-12-8-5-4-7-11(12)15-13-9-3-2-6-10-14-13/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,14,15)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)NC2=[NH+]CCCCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.236
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Metabolite Likeness
Dataset #15 · ZINC03866648